GENERAL INFO

Title: 000023688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -577.453401145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8459 0.1741 2.2181 2.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9197 -66.2491 -74.9804 -8.7120 4.0807 0.1279

JOB |

Energies

Energy Value Units
SCF Done: -577.453397882 Eh
Zero-point correction 0.235671 Eh
Thermal correction to Energy 0.250508 Eh
Thermal correction to Enthalpy 0.251453 Eh
Thermal correction to Gibbs Free Energy 0.190621 Eh
Sum of electronic and zero-point Energies -577.217727 Eh
Sum of electronic and thermal Energies -577.202889 Eh
Sum of electronic and thermal Enthalpies -577.201945 Eh
Sum of electronic and thermal Free Energies -577.262777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8307 -0.0848 -2.2360 2.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4361 -66.2658 -74.9783 8.8496 -4.0258 0.5385

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